2-ethyl-5-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 518251
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1nc(cn1C1CCN(C(=O)c2cnc(nc2)CC)CC1)c1ncccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C19H21N7O/c1-2-18-21-11-14(12-22-18)19(27)25-9-6-15(7-10-25)26-13-17(23-24-26)16-5-3-4-8-20-16/h3-5,8,11-13,15H,2,6-7,9-10H2,1H3
• InChIKey: OCFMJZCLKICMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3173245
• LogD (pH = 7.4): 1.3173434
• Log P: 1.3173436
• 摩尔折射率: 111.8621 cm^3
• 极化性: 39.0516 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.08
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4